N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

C20H28FN5O — CID 55735231

IUPACN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCCCN2CC(C)CC(C)C2)nn1-c1ccc(F)cc1
InChIInChI=1S/C20H28FN5O/c1-14-11-15(2)13-25(12-14)10-4-9-22-20(27)19-23-16(3)26(24-19)18-7-5-17(21)6-8-18/h5-8,14-15H,4,9-13H2,1-3H3,(H,22,27)
InChIKeyGTESHTMQGOXGRP-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.81
Rot. Bonds6

About N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 55735231) has the molecular formula C20H28FN5O and a molecular weight of 373.48 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID55735231
Molecular FormulaC20H28FN5O
Molecular Weight373.48 g/mol
Exact Mass373.23
IUPAC NameN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCCCN2CC(C)CC(C)C2)nn1-c1ccc(F)cc1
InChIInChI=1S/C20H28FN5O/c1-14-11-15(2)13-25(12-14)10-4-9-22-20(27)19-23-16(3)26(24-19)18-7-5-17(21)6-8-18/h5-8,14-15H,4,9-13H2,1-3H3,(H,22,27)
InChIKeyGTESHTMQGOXGRP-UHFFFAOYSA-N
XLogP2.81
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-5-fluorobenzamide
CID 47038122
2-[2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241397
N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 126826968
1-(4-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2,4-triazole-3-carboxamide
CID 78824722
3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119249141
1-(4-fluorophenyl)-5-methyl-N-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazole-3-carboxamide
CID 47909220
2-bromo-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-fluorobenzamide
CID 51947889
N-(cyclopropylmethyl)-1-(4-fluorophenyl)-N,5-dimethyl-1,2,4-triazole-3-carboxamide
CID 71940416
1-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 51133166
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2,5-dimethylbenzamide
CID 100532484
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea
CID 100736580
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 92518956

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 55735231) is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NCCCN2CC(C)CC(C)C2)nn1-c1ccc(F)cc1.
What is the InChIKey of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is GTESHTMQGOXGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O/c1-14-11-15(2)13-25(12-14)10-4-9-22-20(27)19-23-16(3)26(24-19)18-7-5-17(21)6-8-18/h5-8,14-15H,4,9-13H2,1-3H3,(H,22,27).
What are the key properties of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 373.48 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 55735231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).